1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone

C16H12Cl2N4OS — CID 51698889

IUPAC1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1cccc([C@@H]2CC2(Cl)Cl)c1
InChIInChI=1S/C16H12Cl2N4OS/c17-16(18)5-11(16)9-2-1-3-10(4-9)12(23)6-24-15-13-14(20-7-19-13)21-8-22-15/h1-4,7-8,11H,5-6H2,(H,19,20,21,22)/t11-/m0/s1
InChIKeyYROFXORRRUEAGE-NSHDSACASA-N
MW379.27 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone

1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone (PubChem CID 51698889) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone
PubChem CID51698889
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2nc[nH]c12)c1cccc([C@@H]2CC2(Cl)Cl)c1
InChIInChI=1S/C16H12Cl2N4OS/c17-16(18)5-11(16)9-2-1-3-10(4-9)12(23)6-24-15-13-14(20-7-19-13)21-8-22-15/h1-4,7-8,11H,5-6H2,(H,19,20,21,22)/t11-/m0/s1
InChIKeyYROFXORRRUEAGE-NSHDSACASA-N
XLogP3.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone (CID 51698889) is 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone is O=C(CSc1ncnc2nc[nH]c12)c1cccc([C@@H]2CC2(Cl)Cl)c1.
What is the InChIKey of 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone?
The InChIKey is YROFXORRRUEAGE-NSHDSACASA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c17-16(18)5-11(16)9-2-1-3-10(4-9)12(23)6-24-15-13-14(20-7-19-13)21-8-22-15/h1-4,7-8,11H,5-6H2,(H,19,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone?
1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone has a molecular weight of 379.27 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-2,2-dichlorocyclopropyl]phenyl]-2-(7H-purin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 51698889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).